2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

C13H13Cl2N5O — CID 137247997

IUPAC2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESNc1nc(C2CCN(c3ncc(Cl)cc3Cl)C2)cc(=O)[nH]1
InChIInChI=1S/C13H13Cl2N5O/c14-8-3-9(15)12(17-5-8)20-2-1-7(6-20)10-4-11(21)19-13(16)18-10/h3-5,7H,1-2,6H2,(H3,16,18,19,21)
InChIKeyAAHKQFVTBYBKGL-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.05
Rot. Bonds2

About 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 137247997) has the molecular formula C13H13Cl2N5O and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID137247997
Molecular FormulaC13H13Cl2N5O
Molecular Weight326.19 g/mol
Exact Mass325.05
IUPAC Name2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESNc1nc(C2CCN(c3ncc(Cl)cc3Cl)C2)cc(=O)[nH]1
InChIInChI=1S/C13H13Cl2N5O/c14-8-3-9(15)12(17-5-8)20-2-1-7(6-20)10-4-11(21)19-13(16)18-10/h3-5,7H,1-2,6H2,(H3,16,18,19,21)
InChIKeyAAHKQFVTBYBKGL-UHFFFAOYSA-N
XLogP2.05
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 137247997) is 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is Nc1nc(C2CCN(c3ncc(Cl)cc3Cl)C2)cc(=O)[nH]1.
What is the InChIKey of 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is AAHKQFVTBYBKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5O/c14-8-3-9(15)12(17-5-8)20-2-1-7(6-20)10-4-11(21)19-13(16)18-10/h3-5,7H,1-2,6H2,(H3,16,18,19,21).
What are the key properties of 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 326.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137247997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).